N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

C28H30FN9O2S — CID 164829948

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3scnc23)CC1
InChIInChI=1S/C28H30FN9O2S/c1-16-10-23(37-36-16)34-22-11-21-26(31-15-41-21)25(35-22)18-6-8-28(40-3,9-7-18)27(39)33-17(2)19-4-5-24(30-12-19)38-14-20(29)13-32-38/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,18?,28?/m0/s1
InChIKeyXCYFLYCEBGYVKI-FESOMXASSA-N
MW575.67 g/mol
LogP5.11
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (PubChem CID 164829948) has the molecular formula C28H30FN9O2S and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
PubChem CID164829948
Molecular FormulaC28H30FN9O2S
Molecular Weight575.67 g/mol
Exact Mass575.22
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3scnc23)CC1
InChIInChI=1S/C28H30FN9O2S/c1-16-10-23(37-36-16)34-22-11-21-26(31-15-41-21)25(35-22)18-6-8-28(40-3,9-7-18)27(39)33-17(2)19-4-5-24(30-12-19)38-14-20(29)13-32-38/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,18?,28?/m0/s1
InChIKeyXCYFLYCEBGYVKI-FESOMXASSA-N
XLogP5.11
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (CID 164829948) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3scnc23)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is XCYFLYCEBGYVKI-FESOMXASSA-N. The full InChI is InChI=1S/C28H30FN9O2S/c1-16-10-23(37-36-16)34-22-11-21-26(31-15-41-21)25(35-22)18-6-8-28(40-3,9-7-18)27(39)33-17(2)19-4-5-24(30-12-19)38-14-20(29)13-32-38/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,18?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).