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

C28H32F2N6O2 — CID 176570395

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

N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide (PubChem CID 176570395) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570395
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(-c2cncc(N[C@H]3CCN(C4CCOC4)C[C@H]3F)c2)cn1
• InChI: InChI=1S/C28H32F2N6O2/c1-17-8-24(29)23(28(37)34-20-2-3-20)10-27(17)36-14-19(12-32-36)18-9-21(13-31-11-18)33-26-4-6-35(15-25(26)30)22-5-7-38-16-22/h8-14,20,22,25-26,33H,2-7,15-16H2,1H3,(H,34,37)/t22?,25-,26+/m1/s1
• InChIKey: ZTEJLZFVGZXDSG-DVSPJEKPSA-N
• XLogP: 3.89
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide (CID 176570395) is N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(-c2cncc(N[C@H]3CCN(C4CCOC4)C[C@H]3F)c2)cn1.

What is the InChIKey of N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide?

The InChIKey is ZTEJLZFVGZXDSG-DVSPJEKPSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-17-8-24(29)23(28(37)34-20-2-3-20)10-27(17)36-14-19(12-32-36)18-9-21(13-31-11-18)33-26-4-6-35(15-25(26)30)22-5-7-38-16-22/h8-14,20,22,25-26,33H,2-7,15-16H2,1H3,(H,34,37)/t22?,25-,26+/m1/s1.

What are the key properties of N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide?

N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide has a molecular weight of 522.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).