1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C21H26FN7O2 — CID 89470689

IUPAC1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncoc1CN1CC[C@@H](CN)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H26FN7O2/c1-13-19(31-12-25-13)11-28-7-6-14(8-23)18(10-28)29-9-17(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,12,14,18H,6-8,10-11,23H2,1H3,(H2,24,30)(H,26,27)/t14-,18+/m0/s1
InChIKeyJQTCNLDPJWUQKM-KBXCAEBGSA-N
MW427.48 g/mol
LogP2.18
Rot. Bonds7

About 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89470689) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89470689
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncoc1CN1CC[C@@H](CN)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H26FN7O2/c1-13-19(31-12-25-13)11-28-7-6-14(8-23)18(10-28)29-9-17(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,12,14,18H,6-8,10-11,23H2,1H3,(H2,24,30)(H,26,27)/t14-,18+/m0/s1
InChIKeyJQTCNLDPJWUQKM-KBXCAEBGSA-N
XLogP2.18
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89470689) is 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1ncoc1CN1CC[C@@H](CN)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is JQTCNLDPJWUQKM-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-13-19(31-12-25-13)11-28-7-6-14(8-23)18(10-28)29-9-17(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,12,14,18H,6-8,10-11,23H2,1H3,(H2,24,30)(H,26,27)/t14-,18+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(aminomethyl)-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89470689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).