(5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H25F2N7OS — CID 138605098

About (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138605098) has the molecular formula C22H25F2N7OS and a molecular weight of 473.55 g/mol. Its IUPAC name is (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 138605098
• Molecular Formula: C22H25F2N7OS
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.18
• IUPAC Name: (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: Cc1nnc(-c2cc3cc(NC(=O)N4C5CC[C@H]4CC(NC(CF)CF)C5)ncc3cn2)s1
• InChI: InChI=1S/C22H25F2N7OS/c1-12-29-30-21(33-12)19-4-13-5-20(26-11-14(13)10-25-19)28-22(32)31-17-2-3-18(31)7-15(6-17)27-16(8-23)9-24/h4-5,10-11,15-18,27H,2-3,6-9H2,1H3,(H,26,28,32)/t15?,17-,18?/m0/s1
• InChIKey: SUVGDZCZXKOFKQ-NXYGQSRBSA-N
• XLogP: 3.88
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138605098) is (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2cc3cc(NC(=O)N4C5CC[C@H]4CC(NC(CF)CF)C5)ncc3cn2)s1.

What is the InChIKey of (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is SUVGDZCZXKOFKQ-NXYGQSRBSA-N. The full InChI is InChI=1S/C22H25F2N7OS/c1-12-29-30-21(33-12)19-4-13-5-20(26-11-14(13)10-25-19)28-22(32)31-17-2-3-18(31)7-15(6-17)27-16(8-23)9-24/h4-5,10-11,15-18,27H,2-3,6-9H2,1H3,(H,26,28,32)/t15?,17-,18?/m0/s1.

What are the key properties of (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

(5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).