N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

C25H28F2N6O — CID 134335691

IUPACN-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(N[C@H]3CCN(C)C[C@H]3F)c2)c1
InChIInChI=1S/C25H28F2N6O/c1-15-7-22(26)21(25(34)31-17-3-4-17)9-20(15)16-10-29-33(13-16)19-8-18(11-28-12-19)30-24-5-6-32(2)14-23(24)27/h7-13,17,23-24,30H,3-6,14H2,1-2H3,(H,31,34)/t23-,24+/m1/s1
InChIKeyZSGVJPDZBFRQMJ-RPWUZVMVSA-N
MW466.54 g/mol
LogP3.73
Rot. Bonds6

About N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (PubChem CID 134335691) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
PubChem CID134335691
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC NameN-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(N[C@H]3CCN(C)C[C@H]3F)c2)c1
InChIInChI=1S/C25H28F2N6O/c1-15-7-22(26)21(25(34)31-17-3-4-17)9-20(15)16-10-29-33(13-16)19-8-18(11-28-12-19)30-24-5-6-32(2)14-23(24)27/h7-13,17,23-24,30H,3-6,14H2,1-2H3,(H,31,34)/t23-,24+/m1/s1
InChIKeyZSGVJPDZBFRQMJ-RPWUZVMVSA-N
XLogP3.73
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (CID 134335691) is N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(N[C@H]3CCN(C)C[C@H]3F)c2)c1.
What is the InChIKey of N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The InChIKey is ZSGVJPDZBFRQMJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-15-7-22(26)21(25(34)31-17-3-4-17)9-20(15)16-10-29-33(13-16)19-8-18(11-28-12-19)30-24-5-6-32(2)14-23(24)27/h7-13,17,23-24,30H,3-6,14H2,1-2H3,(H,31,34)/t23-,24+/m1/s1.
What are the key properties of N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide has a molecular weight of 466.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is sourced from PubChem (CID 134335691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).