N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide

C26H20ClF4N9O3 — CID 172561592

IUPACN-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4cccc(F)c4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H20ClF4N9O3/c1-13(43-2)22-19(11-32-21-8-20(27)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-4-3-5-15(28)6-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1
InChIKeyRMHYEHVQYQBMFB-ZDUSSCGKSA-N
MW617.95 g/mol
LogP5.72
Rot. Bonds7

About N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 172561592) has the molecular formula C26H20ClF4N9O3 and a molecular weight of 617.95 g/mol. Its IUPAC name is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide
PubChem CID172561592
Molecular FormulaC26H20ClF4N9O3
Molecular Weight617.95 g/mol
Exact Mass617.13
IUPAC NameN-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4cccc(F)c4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H20ClF4N9O3/c1-13(43-2)22-19(11-32-21-8-20(27)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-4-3-5-15(28)6-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1
InChIKeyRMHYEHVQYQBMFB-ZDUSSCGKSA-N
XLogP5.72
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.95
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide (CID 172561592) is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4cccc(F)c4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide?
The InChIKey is RMHYEHVQYQBMFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20ClF4N9O3/c1-13(43-2)22-19(11-32-21-8-20(27)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-4-3-5-15(28)6-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1.
What are the key properties of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide?
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 617.95 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 172561592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).