N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C60H47ClF3N17O2 — CID 137387455

IUPACN-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1)c1cnc(C(F)(F)F)c(-c2cc(N3CCC(NC(=O)c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)CC3)c(Cl)cn2)c1
InChIInChI=1S/C60H47ClF3N17O2/c1-32(72-58(82)50-22-34-2-4-37(24-47(34)76-50)57-66-17-13-54(79-57)74-43-10-11-46-39(20-43)28-71-80-46)38-21-44(55(68-27-38)60(62,63)64)49-26-52(45(61)31-67-49)81-18-14-42(15-19-81)75-59(83)51-23-35-3-5-36(25-48(35)77-51)56-65-16-12-53(78-56)73-41-8-6-33(7-9-41)40-29-69-70-30-40/h2-13,16-17,20-32,42,76-77H,14-15,18-19H2,1H3,(H,69,70)(H,71,80)(H,72,82)(H,75,83)(H,65,73,78)(H,66,74,79)/t32-/m1/s1
InChIKeyGOOZZHXASMQWSY-JGCGQSQUSA-N
MW1130.60 g/mol
LogP12.34
Rot. Bonds14

About N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137387455) has the molecular formula C60H47ClF3N17O2 and a molecular weight of 1130.60 g/mol. Its IUPAC name is N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137387455
Molecular FormulaC60H47ClF3N17O2
Molecular Weight1130.60 g/mol
Exact Mass1129.37
IUPAC NameN-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1)c1cnc(C(F)(F)F)c(-c2cc(N3CCC(NC(=O)c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)CC3)c(Cl)cn2)c1
InChIInChI=1S/C60H47ClF3N17O2/c1-32(72-58(82)50-22-34-2-4-37(24-47(34)76-50)57-66-17-13-54(79-57)74-43-10-11-46-39(20-43)28-71-80-46)38-21-44(55(68-27-38)60(62,63)64)49-26-52(45(61)31-67-49)81-18-14-42(15-19-81)75-59(83)51-23-35-3-5-36(25-48(35)77-51)56-65-16-12-53(78-56)73-41-8-6-33(7-9-41)40-29-69-70-30-40/h2-13,16-17,20-32,42,76-77H,14-15,18-19H2,1H3,(H,69,70)(H,71,80)(H,72,82)(H,75,83)(H,65,73,78)(H,66,74,79)/t32-/m1/s1
InChIKeyGOOZZHXASMQWSY-JGCGQSQUSA-N
XLogP12.34
TPSA251.78 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.60
LogP ≤ 512.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137387455) is N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is C[C@@H](NC(=O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1)c1cnc(C(F)(F)F)c(-c2cc(N3CCC(NC(=O)c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)CC3)c(Cl)cn2)c1.
What is the InChIKey of N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GOOZZHXASMQWSY-JGCGQSQUSA-N. The full InChI is InChI=1S/C60H47ClF3N17O2/c1-32(72-58(82)50-22-34-2-4-37(24-47(34)76-50)57-66-17-13-54(79-57)74-43-10-11-46-39(20-43)28-71-80-46)38-21-44(55(68-27-38)60(62,63)64)49-26-52(45(61)31-67-49)81-18-14-42(15-19-81)75-59(83)51-23-35-3-5-36(25-48(35)77-51)56-65-16-12-53(78-56)73-41-8-6-33(7-9-41)40-29-69-70-30-40/h2-13,16-17,20-32,42,76-77H,14-15,18-19H2,1H3,(H,69,70)(H,71,80)(H,72,82)(H,75,83)(H,65,73,78)(H,66,74,79)/t32-/m1/s1.
What are the key properties of N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 1130.60 g/mol, XLogP of 12.34, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137387455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).